REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2hxk_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DXQDVASEXE VKCMPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.239 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.121 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 V N 2.587 122.440 119.914 -0.102 0.000 2.546 2 V HA 0.333 4.453 4.120 -0.001 0.000 0.284 2 V C 0.146 176.257 176.094 0.028 0.000 1.050 2 V CA -0.629 61.623 62.300 -0.080 0.000 0.981 2 V CB 1.197 32.867 31.823 -0.256 0.000 0.990 2 V HN 0.517 nan 8.190 nan 0.000 0.474 3 K N 4.125 124.556 120.400 0.050 0.000 2.227 3 K HA 0.374 4.693 4.320 -0.001 0.000 0.280 3 K C -0.277 176.353 176.600 0.049 0.000 1.041 3 K CA -0.517 55.794 56.287 0.041 0.000 0.905 3 K CB 1.056 33.569 32.500 0.021 0.000 1.068 3 K HN 0.511 nan 8.250 nan 0.000 0.470 4 Q N 2.800 122.628 119.800 0.046 0.000 2.294 4 Q HA 0.307 4.646 4.340 -0.001 0.000 0.257 4 Q C 0.046 176.059 176.000 0.023 0.000 0.955 4 Q CA -0.292 55.533 55.803 0.037 0.000 0.936 4 Q CB 1.023 29.786 28.738 0.042 0.000 1.188 4 Q HN 0.361 nan 8.270 nan 0.000 0.420 5 I N 2.538 123.117 120.570 0.015 0.000 2.330 5 I HA 0.187 4.357 4.170 -0.001 0.000 0.289 5 I C 0.481 176.612 176.117 0.023 0.000 1.001 5 I CA -0.247 61.072 61.300 0.031 0.000 1.193 5 I CB 1.131 39.175 38.000 0.072 0.000 1.345 5 I HN 0.633 nan 8.210 nan 0.000 0.461 6 E N 3.831 124.047 120.200 0.026 0.000 2.887 6 E HA 0.180 4.529 4.350 -0.001 0.000 0.206 6 E C -0.343 176.270 176.600 0.020 0.000 0.983 6 E CA -0.224 56.186 56.400 0.017 0.000 1.141 6 E CB 0.836 30.544 29.700 0.013 0.000 1.061 6 E HN 0.657 nan 8.360 nan 0.000 0.468 7 S N -1.225 114.496 115.700 0.034 0.000 2.587 7 S HA 0.264 4.734 4.470 -0.001 0.000 0.269 7 S C 0.302 174.938 174.600 0.059 0.000 1.154 7 S CA -0.984 57.236 58.200 0.032 0.000 0.824 7 S CB 1.834 65.051 63.200 0.028 0.000 1.118 7 S HN 0.053 nan 8.310 nan 0.000 0.462 8 K N 0.548 120.973 120.400 0.041 0.000 2.097 8 K HA -0.082 4.238 4.320 -0.001 0.000 0.206 8 K C 1.672 178.335 176.600 0.106 0.000 1.049 8 K CA 2.153 58.479 56.287 0.065 0.000 0.933 8 K CB -0.808 31.708 32.500 0.027 0.000 0.717 8 K HN 0.690 nan 8.250 nan 0.000 0.442 9 T N 0.596 115.187 114.554 0.062 0.000 2.708 9 T HA -0.133 4.217 4.350 -0.001 0.000 0.266 9 T C 1.816 176.544 174.700 0.047 0.000 1.037 9 T CA 1.434 63.562 62.100 0.047 0.000 1.146 9 T CB -0.292 68.592 68.868 0.027 0.000 0.865 9 T HN 0.448 nan 8.240 nan 0.000 0.435 10 A N 0.658 123.511 122.820 0.054 0.000 1.930 10 A HA 0.010 4.329 4.320 -0.001 0.000 0.217 10 A C 2.005 179.611 177.584 0.038 0.000 1.175 10 A CA 1.203 53.261 52.037 0.035 0.000 0.627 10 A CB -0.929 18.091 19.000 0.035 0.000 0.815 10 A HN 0.483 nan 8.150 nan 0.000 0.443 11 F N 0.813 120.726 119.950 -0.062 0.000 2.069 11 F HA -0.237 4.290 4.527 0.000 0.000 0.298 11 F C 2.578 178.312 175.800 -0.111 0.000 1.113 11 F CA 2.354 60.298 58.000 -0.093 0.000 1.214 11 F CB -0.408 38.548 39.000 -0.074 0.000 0.978 11 F HN 0.312 nan 8.300 nan 0.000 0.474 12 Q N -0.111 119.728 119.800 0.066 0.000 2.096 12 Q HA -0.236 4.104 4.340 -0.001 0.000 0.204 12 Q C 2.137 178.061 176.000 -0.126 0.000 0.982 12 Q CA 2.047 57.823 55.803 -0.045 0.000 0.850 12 Q CB -0.380 28.383 28.738 0.042 0.000 0.901 12 Q HN 0.579 nan 8.270 nan 0.000 0.422 13 E N 0.375 120.525 120.200 -0.083 0.000 2.106 13 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 13 E C 1.935 178.460 176.600 -0.125 0.000 0.984 13 E CA 0.842 57.193 56.400 -0.081 0.000 0.806 13 E CB -0.071 29.602 29.700 -0.045 0.000 0.750 13 E HN 0.338 nan 8.360 nan 0.000 0.458 14 A N 1.155 123.867 122.820 -0.180 0.000 1.898 14 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 14 A C 2.163 179.589 177.584 -0.263 0.000 1.181 14 A CA 0.808 52.722 52.037 -0.205 0.000 0.620 14 A CB -0.498 18.363 19.000 -0.232 0.000 0.819 14 A HN 0.120 nan 8.150 nan 0.000 0.442 15 L N -0.626 120.360 121.223 -0.395 0.000 2.131 15 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 15 L C 2.241 178.984 176.870 -0.211 0.000 1.092 15 L CA 1.615 56.224 54.840 -0.384 0.000 0.759 15 L CB -0.519 41.216 42.059 -0.541 0.000 0.903 15 L HN 0.356 nan 8.230 nan 0.000 0.435 16 D N 0.199 120.499 120.400 -0.167 0.000 2.183 16 D HA -0.083 4.557 4.640 -0.001 0.000 0.203 16 D C 1.922 178.176 176.300 -0.076 0.000 0.969 16 D CA 1.065 55.006 54.000 -0.098 0.000 0.842 16 D CB 0.269 41.023 40.800 -0.076 0.000 0.957 16 D HN 0.204 nan 8.370 nan 0.000 0.484 17 A N -0.370 122.399 122.820 -0.085 0.000 2.251 17 A HA 0.425 4.744 4.320 -0.001 0.000 0.209 17 A C 1.972 179.522 177.584 -0.056 0.000 1.187 17 A CA 0.861 52.862 52.037 -0.061 0.000 0.823 17 A CB -0.256 18.709 19.000 -0.059 0.000 0.846 17 A HN 0.202 nan 8.150 nan 0.000 0.486 18 A N -0.845 121.934 122.820 -0.067 0.000 2.066 18 A HA 0.379 4.698 4.320 -0.001 0.000 0.218 18 A C 2.021 179.588 177.584 -0.027 0.000 1.157 18 A CA 1.497 53.502 52.037 -0.052 0.000 0.670 18 A CB -0.970 17.992 19.000 -0.062 0.000 0.804 18 A HN 1.738 nan 8.150 nan 0.000 0.453 19 G N 0.883 109.669 108.800 -0.023 0.000 2.660 19 G HA2 -0.485 3.475 3.960 -0.001 0.000 0.321 19 G HA3 -0.485 3.475 3.960 -0.001 0.000 0.321 19 G C 0.527 175.425 174.900 -0.003 0.000 1.246 19 G CA 1.209 46.302 45.100 -0.011 0.000 1.000 19 G HN 0.938 nan 8.290 nan 0.000 0.550 20 D N 1.159 121.560 120.400 0.002 0.000 2.340 20 D HA 0.201 4.840 4.640 -0.001 0.000 0.220 20 D C 0.955 177.262 176.300 0.010 0.000 1.039 20 D CA 0.701 54.706 54.000 0.008 0.000 0.866 20 D CB 0.055 40.860 40.800 0.009 0.000 0.913 20 D HN 0.637 nan 8.370 nan 0.000 0.523 21 K N 0.052 120.455 120.400 0.006 0.000 2.118 21 K HA 0.322 4.641 4.320 -0.001 0.000 0.264 21 K C -0.265 176.339 176.600 0.006 0.000 1.000 21 K CA -1.142 55.149 56.287 0.006 0.000 0.929 21 K CB 1.440 33.942 32.500 0.004 0.000 1.021 21 K HN 0.024 nan 8.250 nan 0.000 0.463 22 L N 2.061 123.285 121.223 0.001 0.000 2.456 22 L HA 0.108 4.448 4.340 -0.001 0.000 0.272 22 L C -0.979 175.869 176.870 -0.036 0.000 1.189 22 L CA 0.205 55.045 54.840 0.001 0.000 0.846 22 L CB 0.862 42.909 42.059 -0.020 0.000 1.111 22 L HN 0.259 nan 8.230 nan 0.000 0.475 23 V N 5.790 125.707 119.914 0.005 0.000 2.409 23 V HA 0.483 4.602 4.120 -0.001 0.000 0.291 23 V C -0.515 175.557 176.094 -0.038 0.000 1.020 23 V CA -0.576 61.700 62.300 -0.039 0.000 0.848 23 V CB 1.636 33.452 31.823 -0.013 0.000 0.990 23 V HN 0.677 nan 8.190 nan 0.000 0.430 24 V N 3.502 123.280 119.914 -0.227 0.000 2.409 24 V HA 0.759 4.878 4.120 -0.001 0.000 0.291 24 V C -0.501 175.522 176.094 -0.118 0.000 1.020 24 V CA -0.642 61.461 62.300 -0.329 0.000 0.848 24 V CB 1.481 33.017 31.823 -0.479 0.000 0.990 24 V HN 0.464 nan 8.190 nan 0.000 0.430 25 V N 4.019 123.868 119.914 -0.107 0.000 2.398 25 V HA 0.467 4.587 4.120 -0.001 0.000 0.286 25 V C -0.396 175.572 176.094 -0.210 0.000 1.026 25 V CA -0.127 62.116 62.300 -0.095 0.000 0.868 25 V CB 1.550 33.344 31.823 -0.049 0.000 0.982 25 V HN 1.022 nan 8.190 nan 0.000 0.443 26 D N 4.234 124.429 120.400 -0.341 0.000 2.412 26 D HA 0.339 4.978 4.640 -0.001 0.000 0.224 26 D C -0.856 175.078 176.300 -0.610 0.000 1.093 26 D CA -0.311 53.278 54.000 -0.684 0.000 0.850 26 D CB 0.579 40.708 40.800 -1.118 0.000 1.046 26 D HN 0.252 nan 8.370 nan 0.000 0.507 27 F N 2.234 121.900 119.950 -0.473 0.000 2.411 27 F HA 0.354 4.880 4.527 -0.001 0.000 0.355 27 F C 1.009 176.561 175.800 -0.413 0.000 1.117 27 F CA -0.233 57.561 58.000 -0.343 0.000 1.139 27 F CB 1.610 40.445 39.000 -0.275 0.000 1.120 27 F HN 0.123 nan 8.300 nan 0.000 0.493 28 S N 2.165 117.751 115.700 -0.191 0.000 2.627 28 S HA 0.931 5.401 4.470 -0.001 0.000 0.283 28 S C -1.221 173.201 174.600 -0.297 0.000 1.127 28 S CA -0.500 57.529 58.200 -0.285 0.000 0.863 28 S CB 1.508 64.542 63.200 -0.276 0.000 1.121 28 S HN 0.803 nan 8.310 nan 0.000 0.479 29 A N 0.773 123.311 122.820 -0.471 0.000 2.498 29 A HA 0.630 4.950 4.320 -0.001 0.000 0.298 29 A C 0.815 178.081 177.584 -0.530 0.000 1.075 29 A CA -0.028 51.646 52.037 -0.606 0.000 0.714 29 A CB 0.972 19.201 19.000 -1.285 0.000 1.299 29 A HN 1.082 nan 8.150 nan 0.000 0.407 30 T N -1.749 112.619 114.554 -0.310 0.000 3.035 30 T HA -0.092 4.257 4.350 -0.001 0.000 0.268 30 T C 1.028 175.704 174.700 -0.040 0.000 1.109 30 T CA 1.487 63.512 62.100 -0.126 0.000 1.119 30 T CB -0.391 68.469 68.868 -0.012 0.000 0.900 30 T HN 0.915 nan 8.240 nan 0.000 0.503 31 W N 0.386 121.685 121.300 -0.001 0.000 3.353 31 W HA 0.499 5.159 4.660 -0.000 0.000 0.304 31 W C 0.064 176.584 176.519 0.001 0.000 1.273 31 W CA -1.239 56.106 57.345 0.000 0.000 1.773 31 W CB -0.899 28.559 29.460 -0.003 0.000 1.095 31 W HN 0.245 nan 8.180 nan 0.000 0.676 32 C N 3.336 122.509 119.300 -0.211 0.000 2.225 32 C HA 0.605 5.064 4.460 -0.001 0.000 0.323 32 C C 2.035 176.985 174.990 -0.066 0.000 1.164 32 C CA 0.377 59.275 59.018 -0.200 0.000 1.565 32 C CB -0.180 27.216 27.740 -0.572 0.000 2.124 32 C HN 0.479 nan 8.230 nan 0.000 0.461 33 G N 6.132 114.951 108.800 0.033 0.000 2.459 33 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.217 33 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.217 33 G C -0.684 174.230 174.900 0.023 0.000 1.183 33 G CA 1.116 46.237 45.100 0.035 0.000 0.776 33 G HN 0.613 nan 8.290 nan 0.000 0.552 34 P HA -0.016 nan 4.420 nan 0.000 0.219 34 P C 1.819 179.140 177.300 0.035 0.000 1.146 34 P CA 0.832 63.959 63.100 0.044 0.000 0.808 34 P CB -0.104 31.630 31.700 0.056 0.000 0.779 35 C N -0.387 118.895 119.300 -0.030 0.000 2.413 35 C HA -0.133 4.327 4.460 -0.001 0.000 0.276 35 C C 2.456 177.437 174.990 -0.015 0.000 1.236 35 C CA 0.979 59.955 59.018 -0.069 0.000 1.735 35 C CB -1.379 26.247 27.740 -0.191 0.000 2.031 35 C HN 0.292 nan 8.230 nan 0.000 0.474 36 K N 0.170 120.565 120.400 -0.008 0.000 2.097 36 K HA -0.046 4.273 4.320 -0.001 0.000 0.205 36 K C 2.046 178.685 176.600 0.065 0.000 1.050 36 K CA 1.290 57.591 56.287 0.024 0.000 0.938 36 K CB -0.193 32.318 32.500 0.017 0.000 0.718 36 K HN 0.517 nan 8.250 nan 0.000 0.442 37 M N 0.232 119.872 119.600 0.068 0.000 2.132 37 M HA -0.117 4.362 4.480 -0.001 0.000 0.263 37 M C 2.221 178.601 176.300 0.133 0.000 1.065 37 M CA 1.375 56.727 55.300 0.086 0.000 1.122 37 M CB -0.096 32.546 32.600 0.069 0.000 1.365 37 M HN 0.140 nan 8.290 nan 0.000 0.411 38 I N 0.193 120.863 120.570 0.165 0.000 2.928 38 I HA -0.223 3.946 4.170 -0.001 0.000 0.266 38 I C 2.321 178.641 176.117 0.338 0.000 1.234 38 I CA 0.837 62.301 61.300 0.274 0.000 1.483 38 I CB -0.103 38.089 38.000 0.320 0.000 1.097 38 I HN 0.246 nan 8.210 nan 0.000 0.455 39 K N 1.535 122.085 120.400 0.250 0.000 2.032 39 K HA -0.164 4.155 4.320 -0.001 0.000 0.209 39 K C -0.754 176.104 176.600 0.430 0.000 1.048 39 K CA 1.794 58.264 56.287 0.305 0.000 0.927 39 K CB -0.872 31.755 32.500 0.210 0.000 0.712 39 K HN 0.222 nan 8.250 nan 0.000 0.441 40 P HA -0.132 nan 4.420 nan 0.000 0.217 40 P C 0.998 178.488 177.300 0.316 0.000 1.150 40 P CA 0.911 64.169 63.100 0.265 0.000 0.832 40 P CB -0.074 31.726 31.700 0.167 0.000 0.787 41 F N -0.682 119.388 119.950 0.199 0.000 2.134 41 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 41 F C 2.070 178.003 175.800 0.221 0.000 1.097 41 F CA 1.145 59.253 58.000 0.181 0.000 1.264 41 F CB -0.997 38.106 39.000 0.171 0.000 1.001 41 F HN -0.200 nan 8.300 nan 0.000 0.479 42 F N 0.563 120.554 119.950 0.067 0.000 2.134 42 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 42 F C 2.497 178.143 175.800 -0.256 0.000 1.097 42 F CA 2.230 60.196 58.000 -0.057 0.000 1.264 42 F CB -0.930 38.128 39.000 0.098 0.000 1.001 42 F HN 0.041 nan 8.300 nan 0.000 0.479 43 H N -0.786 118.270 119.070 -0.024 0.000 2.353 43 H HA -0.148 4.407 4.556 -0.001 0.000 0.300 43 H C 2.679 177.828 175.328 -0.297 0.000 1.090 43 H CA 2.096 58.036 56.048 -0.180 0.000 1.327 43 H CB -0.598 29.138 29.762 -0.043 0.000 1.383 43 H HN 0.334 nan 8.280 nan 0.000 0.508 44 S N 0.564 116.200 115.700 -0.107 0.000 2.365 44 S HA -0.197 4.272 4.470 -0.001 0.000 0.225 44 S C 2.133 176.538 174.600 -0.325 0.000 1.039 44 S CA 1.480 59.581 58.200 -0.165 0.000 1.033 44 S CB -0.729 62.425 63.200 -0.076 0.000 0.887 44 S HN 0.366 nan 8.310 nan 0.000 0.447 45 L N 1.288 122.208 121.223 -0.506 0.000 2.083 45 L HA -0.062 4.277 4.340 -0.001 0.000 0.209 45 L C 3.146 179.603 176.870 -0.689 0.000 1.083 45 L CA 1.344 55.936 54.840 -0.414 0.000 0.752 45 L CB -0.815 41.025 42.059 -0.366 0.000 0.899 45 L HN 0.453 nan 8.230 nan 0.000 0.433 46 S N -0.189 114.696 115.700 -1.360 0.000 2.374 46 S HA -0.233 4.237 4.470 -0.001 0.000 0.227 46 S C 1.834 176.091 174.600 -0.571 0.000 1.037 46 S CA 1.697 59.005 58.200 -1.485 0.000 1.024 46 S CB -0.104 62.412 63.200 -1.139 0.000 0.861 46 S HN 0.480 nan 8.310 nan 0.000 0.456 47 E N 0.143 120.109 120.200 -0.390 0.000 2.216 47 E HA -0.055 4.294 4.350 -0.001 0.000 0.192 47 E C 2.122 178.607 176.600 -0.192 0.000 0.988 47 E CA 0.620 56.891 56.400 -0.215 0.000 0.834 47 E CB -0.027 29.581 29.700 -0.153 0.000 0.772 47 E HN 0.500 nan 8.360 nan 0.000 0.479 48 K N 0.558 120.816 120.400 -0.237 0.000 2.021 48 K HA -0.068 4.252 4.320 -0.001 0.000 0.205 48 K C 0.129 176.513 176.600 -0.360 0.000 1.047 48 K CA 0.807 56.904 56.287 -0.316 0.000 0.943 48 K CB 0.100 32.354 32.500 -0.410 0.000 0.725 48 K HN 0.015 nan 8.250 nan 0.000 0.439 49 Y N 1.834 122.094 120.300 -0.068 0.000 2.724 49 Y HA 0.079 4.629 4.550 -0.001 0.000 0.332 49 Y C 1.161 177.090 175.900 0.049 0.000 1.276 49 Y CA -0.444 57.680 58.100 0.040 0.000 1.597 49 Y CB 0.609 39.173 38.460 0.172 0.000 1.584 49 Y HN 0.182 nan 8.280 nan 0.000 0.478 50 S N -0.524 115.220 115.700 0.073 0.000 2.481 50 S HA -0.172 4.298 4.470 -0.001 0.000 0.231 50 S C 0.925 175.573 174.600 0.079 0.000 0.996 50 S CA 0.920 59.146 58.200 0.043 0.000 0.942 50 S CB -0.531 62.664 63.200 -0.009 0.000 0.768 50 S HN 0.832 nan 8.310 nan 0.000 0.520 51 N N 0.258 119.025 118.700 0.111 0.000 2.273 51 N HA 0.281 5.021 4.740 -0.001 0.000 0.231 51 N C -0.653 174.919 175.510 0.103 0.000 1.134 51 N CA -0.429 52.675 53.050 0.089 0.000 0.856 51 N CB 0.647 39.173 38.487 0.066 0.000 1.068 51 N HN 0.142 nan 8.380 nan 0.000 0.510 52 V N 1.526 121.538 119.914 0.164 0.000 2.555 52 V HA 0.382 4.501 4.120 -0.001 0.000 0.302 52 V C -0.003 176.166 176.094 0.125 0.000 1.038 52 V CA -0.842 61.519 62.300 0.102 0.000 0.887 52 V CB 2.161 34.034 31.823 0.083 0.000 0.991 52 V HN 0.200 nan 8.190 nan 0.000 0.434 53 I N 4.627 125.184 120.570 -0.021 0.000 2.352 53 I HA 0.325 4.494 4.170 -0.001 0.000 0.290 53 I C -0.933 175.113 176.117 -0.118 0.000 1.036 53 I CA 0.196 61.492 61.300 -0.006 0.000 1.336 53 I CB 0.446 38.418 38.000 -0.046 0.000 1.407 53 I HN 0.397 nan 8.210 nan 0.000 0.497 54 F N 7.033 126.916 119.950 -0.112 0.000 2.402 54 F HA 0.507 5.033 4.527 -0.002 0.000 0.355 54 F C -0.138 175.638 175.800 -0.039 0.000 1.123 54 F CA -0.494 57.415 58.000 -0.152 0.000 1.021 54 F CB 1.100 39.835 39.000 -0.442 0.000 1.160 54 F HN 0.146 nan 8.300 nan 0.000 0.451 55 L N 3.029 124.352 121.223 0.165 0.000 2.329 55 L HA 0.572 4.911 4.340 -0.001 0.000 0.279 55 L C -0.441 176.515 176.870 0.142 0.000 1.014 55 L CA -0.743 54.154 54.840 0.095 0.000 0.814 55 L CB 2.153 44.193 42.059 -0.031 0.000 1.257 55 L HN 0.552 nan 8.230 nan 0.000 0.424 56 E N 2.388 122.627 120.200 0.064 0.000 2.191 56 E HA 0.512 4.861 4.350 -0.001 0.000 0.263 56 E C -1.786 174.738 176.600 -0.126 0.000 0.881 56 E CA -0.596 55.772 56.400 -0.054 0.000 0.757 56 E CB 2.221 31.936 29.700 0.025 0.000 1.147 56 E HN 0.334 nan 8.360 nan 0.000 0.414 57 V N 4.674 124.428 119.914 -0.266 0.000 2.378 57 V HA 0.163 4.283 4.120 -0.001 0.000 0.288 57 V C -0.274 175.731 176.094 -0.148 0.000 1.016 57 V CA -0.890 61.273 62.300 -0.228 0.000 0.840 57 V CB 1.518 33.088 31.823 -0.423 0.000 0.994 57 V HN 0.732 nan 8.190 nan 0.000 0.431 58 D N 3.664 124.015 120.400 -0.082 0.000 2.317 58 D HA 0.101 4.741 4.640 -0.001 0.000 0.252 58 D C 1.237 177.526 176.300 -0.018 0.000 1.174 58 D CA -0.168 53.794 54.000 -0.064 0.000 0.866 58 D CB 2.160 42.931 40.800 -0.047 0.000 1.127 58 D HN 0.419 nan 8.370 nan 0.000 0.467 59 V N 1.665 121.578 119.914 -0.000 0.000 2.720 59 V HA -0.160 3.959 4.120 -0.001 0.000 0.256 59 V C 1.275 177.387 176.094 0.029 0.000 1.082 59 V CA 1.341 63.665 62.300 0.039 0.000 1.101 59 V CB -0.268 31.572 31.823 0.028 0.000 0.693 59 V HN 0.371 nan 8.190 nan 0.000 0.479 60 D N 0.225 120.641 120.400 0.027 0.000 2.317 60 D HA 0.032 4.671 4.640 -0.001 0.000 0.211 60 D C 0.701 177.013 176.300 0.020 0.000 0.966 60 D CA 0.678 54.699 54.000 0.036 0.000 0.876 60 D CB -0.049 40.782 40.800 0.052 0.000 0.927 60 D HN 0.565 nan 8.370 nan 0.000 0.519 64 D N 1.324 121.698 120.400 -0.042 0.000 2.097 64 D HA -0.104 4.536 4.640 -0.001 0.000 0.195 64 D C 1.728 177.977 176.300 -0.086 0.000 0.989 64 D CA 1.387 55.356 54.000 -0.052 0.000 0.827 64 D CB -0.512 40.266 40.800 -0.036 0.000 0.966 64 D HN 0.129 nan 8.370 nan 0.000 0.456 65 V N 1.407 121.252 119.914 -0.116 0.000 2.307 65 V HA -0.170 3.950 4.120 -0.001 0.000 0.245 65 V C 2.872 178.841 176.094 -0.208 0.000 1.045 65 V CA 1.800 63.972 62.300 -0.213 0.000 1.024 65 V CB -1.052 30.560 31.823 -0.353 0.000 0.651 65 V HN 0.387 nan 8.190 nan 0.000 0.449 66 A N -0.443 122.286 122.820 -0.152 0.000 1.883 66 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 66 A C 2.582 180.013 177.584 -0.255 0.000 1.186 66 A CA 2.532 54.409 52.037 -0.266 0.000 0.624 66 A CB -0.914 18.005 19.000 -0.135 0.000 0.822 66 A HN 0.489 nan 8.150 nan 0.000 0.444 67 S N -0.572 115.038 115.700 -0.149 0.000 2.355 67 S HA -0.114 4.355 4.470 -0.001 0.000 0.222 67 S C 1.220 175.754 174.600 -0.111 0.000 1.031 67 S CA 1.292 59.424 58.200 -0.114 0.000 0.993 67 S CB -0.382 62.776 63.200 -0.071 0.000 0.859 67 S HN 0.652 nan 8.310 nan 0.000 0.453 71 V N 2.035 121.766 119.914 -0.305 0.000 2.521 71 V HA 0.097 4.216 4.120 -0.001 0.000 0.286 71 V C 1.380 177.367 176.094 -0.178 0.000 1.034 71 V CA 0.710 62.807 62.300 -0.340 0.000 1.045 71 V CB 1.116 32.577 31.823 -0.603 0.000 0.974 71 V HN 0.193 nan 8.190 nan 0.000 0.480 72 K N 2.464 122.793 120.400 -0.117 0.000 2.362 72 K HA 0.249 4.569 4.320 -0.001 0.000 0.203 72 K C 0.114 176.711 176.600 -0.005 0.000 1.198 72 K CA 0.241 56.501 56.287 -0.046 0.000 0.908 72 K CB 0.687 33.170 32.500 -0.028 0.000 1.236 72 K HN 0.577 nan 8.250 nan 0.000 0.487 73 C N 2.467 121.755 119.300 -0.020 0.000 2.435 73 C HA 0.572 5.031 4.460 -0.001 0.000 0.333 73 C C -0.124 174.840 174.990 -0.044 0.000 1.202 73 C CA -0.942 58.084 59.018 0.013 0.000 1.830 73 C CB 0.986 28.744 27.740 0.030 0.000 2.326 73 C HN 0.323 nan 8.230 nan 0.000 0.507 74 M N 4.407 123.983 119.600 -0.041 0.000 2.268 74 M HA 0.388 4.868 4.480 -0.001 0.000 0.344 74 M C -2.319 173.902 176.300 -0.131 0.000 1.106 74 M CA -1.888 53.308 55.300 -0.174 0.000 1.010 74 M CB 1.358 33.734 32.600 -0.374 0.000 1.649 74 M HN 0.433 nan 8.290 nan 0.000 0.443 75 P HA 0.321 nan 4.420 nan 0.000 0.276 75 P C -0.742 176.328 177.300 -0.383 0.000 1.244 75 P CA -0.229 62.651 63.100 -0.367 0.000 0.801 75 P CB 0.806 32.185 31.700 -0.534 0.000 1.006 76 T N 1.790 116.070 114.554 -0.457 0.000 2.807 76 T HA 0.534 4.883 4.350 -0.001 0.000 0.279 76 T C -0.634 173.698 174.700 -0.612 0.000 0.993 76 T CA -0.030 61.837 62.100 -0.390 0.000 0.970 76 T CB 0.119 68.869 68.868 -0.196 0.000 0.950 76 T HN 0.108 nan 8.240 nan 0.000 0.441 77 F N 2.433 122.151 119.950 -0.386 0.000 2.411 77 F HA 0.462 4.988 4.527 -0.001 0.000 0.352 77 F C 0.796 176.328 175.800 -0.447 0.000 1.123 77 F CA -0.906 56.794 58.000 -0.500 0.000 1.044 77 F CB 1.323 39.890 39.000 -0.721 0.000 1.135 77 F HN 0.301 nan 8.300 nan 0.000 0.461 78 Q N 3.011 122.659 119.800 -0.254 0.000 2.342 78 Q HA 0.599 4.939 4.340 -0.001 0.000 0.267 78 Q C -1.566 174.067 176.000 -0.611 0.000 1.038 78 Q CA -0.865 54.796 55.803 -0.238 0.000 0.832 78 Q CB 2.675 31.450 28.738 0.061 0.000 1.323 78 Q HN 0.500 nan 8.270 nan 0.000 0.448 79 F N 1.633 121.398 119.950 -0.308 0.000 2.493 79 F HA 0.530 5.057 4.527 -0.001 0.000 0.329 79 F C -0.777 174.754 175.800 -0.449 0.000 1.126 79 F CA -0.619 57.252 58.000 -0.215 0.000 0.937 79 F CB 1.070 40.004 39.000 -0.109 0.000 1.146 79 F HN 0.379 nan 8.300 nan 0.000 0.442 80 F N 2.191 122.205 119.950 0.106 0.000 2.551 80 F HA 0.688 5.214 4.527 -0.001 0.000 0.316 80 F C -0.329 175.490 175.800 0.030 0.000 1.089 80 F CA -1.053 56.979 58.000 0.054 0.000 0.915 80 F CB 2.420 41.416 39.000 -0.007 0.000 1.186 80 F HN 0.266 nan 8.300 nan 0.000 0.456 81 K N 1.965 122.475 120.400 0.183 0.000 2.583 81 K HA 0.235 4.554 4.320 -0.001 0.000 0.260 81 K C -1.114 175.533 176.600 0.078 0.000 0.931 81 K CA -0.792 55.557 56.287 0.102 0.000 0.849 81 K CB 1.365 33.906 32.500 0.067 0.000 1.347 81 K HN 0.636 nan 8.250 nan 0.000 0.425 82 K N 1.833 122.265 120.400 0.054 0.000 3.257 82 K HA -0.249 4.071 4.320 -0.001 0.000 0.270 82 K C 0.385 177.014 176.600 0.049 0.000 0.984 82 K CA 0.980 57.290 56.287 0.039 0.000 0.739 82 K CB -1.614 30.904 32.500 0.030 0.000 1.351 82 K HN 1.145 nan 8.250 nan 0.000 0.463 83 G N -0.108 108.728 108.800 0.060 0.000 2.148 83 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.254 83 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.254 83 G C -0.184 174.777 174.900 0.101 0.000 0.981 83 G CA 0.810 45.948 45.100 0.063 0.000 0.670 83 G HN 0.483 nan 8.290 nan 0.000 0.528 84 Q N -0.879 119.001 119.800 0.133 0.000 2.394 84 Q HA 0.553 4.893 4.340 -0.001 0.000 0.273 84 Q C -0.292 175.822 176.000 0.189 0.000 1.089 84 Q CA -0.921 54.964 55.803 0.137 0.000 0.812 84 Q CB 2.036 30.820 28.738 0.078 0.000 1.353 84 Q HN 0.212 nan 8.270 nan 0.000 0.438 85 K N 1.459 121.950 120.400 0.152 0.000 2.316 85 K HA 0.170 4.490 4.320 -0.001 0.000 0.289 85 K C 0.413 176.966 176.600 -0.078 0.000 1.070 85 K CA -0.060 56.172 56.287 -0.092 0.000 0.928 85 K CB 0.567 33.009 32.500 -0.096 0.000 1.039 85 K HN 0.578 nan 8.250 nan 0.000 0.480 86 V N 0.706 120.565 119.914 -0.091 0.000 3.605 86 V HA 0.479 4.598 4.120 -0.001 0.000 0.284 86 V C 0.446 176.532 176.094 -0.013 0.000 1.386 86 V CA 0.360 62.645 62.300 -0.025 0.000 1.053 86 V CB 0.245 32.066 31.823 -0.002 0.000 0.857 86 V HN 0.725 nan 8.190 nan 0.000 0.436 87 G N -0.102 108.709 108.800 0.018 0.000 2.547 87 G HA2 0.572 4.531 3.960 -0.001 0.000 0.291 87 G HA3 0.572 4.531 3.960 -0.001 0.000 0.291 87 G C -1.927 173.116 174.900 0.238 0.000 1.471 87 G CA -0.094 45.069 45.100 0.105 0.000 0.798 87 G HN 0.431 nan 8.290 nan 0.000 0.504 88 E N -0.705 119.650 120.200 0.258 0.000 2.363 88 E HA 0.658 5.008 4.350 -0.001 0.000 0.281 88 E C -1.717 175.095 176.600 0.352 0.000 0.953 88 E CA -0.952 55.602 56.400 0.257 0.000 0.778 88 E CB 2.135 31.889 29.700 0.090 0.000 1.220 88 E HN 0.968 nan 8.360 nan 0.000 0.431 89 F N 0.198 120.315 119.950 0.278 0.000 2.685 89 F HA 0.805 5.331 4.527 -0.001 0.000 0.315 89 F C -1.419 174.521 175.800 0.235 0.000 1.126 89 F CA -0.733 57.395 58.000 0.213 0.000 0.950 89 F CB 1.570 40.687 39.000 0.196 0.000 1.360 89 F HN 0.232 nan 8.300 nan 0.000 0.469 90 S N -0.124 115.815 115.700 0.398 0.000 2.600 90 S HA 0.914 5.383 4.470 -0.001 0.000 0.300 90 S C -0.334 174.509 174.600 0.404 0.000 1.087 90 S CA -0.351 57.989 58.200 0.233 0.000 0.965 90 S CB 1.382 64.646 63.200 0.106 0.000 1.089 90 S HN 1.854 nan 8.310 nan 0.000 0.496 91 G N 0.280 109.248 108.800 0.279 0.000 2.697 91 G HA2 0.306 4.265 3.960 -0.001 0.000 0.686 91 G HA3 0.306 4.265 3.960 -0.001 0.000 0.686 91 G C -0.240 174.918 174.900 0.430 0.000 1.179 91 G CA -0.536 44.738 45.100 0.290 0.000 0.765 91 G HN 1.275 nan 8.290 nan 0.000 0.649 92 A N 1.203 124.206 122.820 0.305 0.000 3.077 92 A HA 0.471 4.790 4.320 -0.001 0.000 0.255 92 A C 0.778 178.520 177.584 0.263 0.000 1.728 92 A CA 0.184 52.421 52.037 0.332 0.000 1.383 92 A CB -0.387 18.738 19.000 0.208 0.000 1.097 92 A HN 0.930 nan 8.150 nan 0.000 0.634 93 N N 1.087 119.982 118.700 0.325 0.000 2.469 93 N HA 0.142 4.881 4.740 -0.001 0.000 0.239 93 N C 0.772 176.358 175.510 0.128 0.000 1.053 93 N CA -0.024 53.123 53.050 0.162 0.000 0.937 93 N CB 0.670 39.202 38.487 0.076 0.000 1.163 93 N HN 0.473 nan 8.380 nan 0.000 0.509 94 K N 2.277 122.689 120.400 0.020 0.000 2.025 94 K HA -0.088 4.232 4.320 -0.001 0.000 0.207 94 K C 1.108 177.736 176.600 0.046 0.000 1.049 94 K CA 1.327 57.575 56.287 -0.064 0.000 0.933 94 K CB 0.306 32.469 32.500 -0.560 0.000 0.714 94 K HN 0.583 nan 8.250 nan 0.000 0.438 95 E N 0.776 120.961 120.200 -0.025 0.000 2.072 95 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 95 E C 1.996 178.594 176.600 -0.002 0.000 0.985 95 E CA 0.912 57.318 56.400 0.010 0.000 0.801 95 E CB 0.061 29.746 29.700 -0.026 0.000 0.750 95 E HN 0.183 nan 8.360 nan 0.000 0.452 96 K N 0.906 121.259 120.400 -0.079 0.000 2.057 96 K HA -0.186 4.134 4.320 -0.001 0.000 0.207 96 K C 2.223 178.759 176.600 -0.106 0.000 1.049 96 K CA 0.789 56.947 56.287 -0.216 0.000 0.931 96 K CB -0.063 32.140 32.500 -0.495 0.000 0.714 96 K HN 0.020 nan 8.250 nan 0.000 0.440 97 L N 1.965 123.258 121.223 0.115 0.000 1.989 97 L HA -0.187 4.153 4.340 -0.001 0.000 0.211 97 L C 2.207 179.185 176.870 0.179 0.000 1.071 97 L CA 2.073 57.078 54.840 0.275 0.000 0.749 97 L CB -0.764 41.386 42.059 0.151 0.000 0.890 97 L HN 0.306 nan 8.230 nan 0.000 0.431 98 E N -0.734 119.598 120.200 0.220 0.000 2.085 98 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 98 E C 2.086 178.702 176.600 0.026 0.000 0.994 98 E CA 1.255 57.747 56.400 0.153 0.000 0.801 98 E CB -0.231 29.659 29.700 0.315 0.000 0.743 98 E HN 0.620 nan 8.360 nan 0.000 0.453 99 A N 0.189 123.018 122.820 0.015 0.000 1.908 99 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 99 A C 2.394 179.909 177.584 -0.115 0.000 1.181 99 A CA 2.183 54.195 52.037 -0.043 0.000 0.627 99 A CB -1.036 17.925 19.000 -0.064 0.000 0.818 99 A HN 0.370 nan 8.150 nan 0.000 0.445 100 T N 0.240 114.697 114.554 -0.162 0.000 2.777 100 T HA -0.074 4.276 4.350 -0.001 0.000 0.266 100 T C 1.806 176.335 174.700 -0.285 0.000 1.040 100 T CA 1.463 63.371 62.100 -0.319 0.000 1.141 100 T CB -0.405 68.113 68.868 -0.583 0.000 0.868 100 T HN 0.429 nan 8.240 nan 0.000 0.444 101 I N 1.491 121.955 120.570 -0.177 0.000 2.142 101 I HA -0.206 3.963 4.170 -0.001 0.000 0.240 101 I C 2.572 178.496 176.117 -0.322 0.000 1.078 101 I CA 1.391 62.551 61.300 -0.234 0.000 1.343 101 I CB -0.441 37.351 38.000 -0.348 0.000 1.046 101 I HN 0.253 nan 8.210 nan 0.000 0.405 102 N N 1.069 119.579 118.700 -0.318 0.000 2.069 102 N HA -0.284 4.456 4.740 -0.001 0.000 0.191 102 N C 1.799 177.265 175.510 -0.073 0.000 1.031 102 N CA 1.856 54.812 53.050 -0.156 0.000 0.852 102 N CB -0.107 38.386 38.487 0.009 0.000 1.018 102 N HN 0.480 nan 8.380 nan 0.000 0.423 103 E N -0.288 119.858 120.200 -0.090 0.000 2.338 103 E HA -0.140 4.210 4.350 -0.001 0.000 0.197 103 E C 1.256 177.816 176.600 -0.065 0.000 1.007 103 E CA 0.880 57.239 56.400 -0.069 0.000 0.849 103 E CB -0.143 29.505 29.700 -0.087 0.000 0.774 103 E HN 0.465 nan 8.360 nan 0.000 0.506 104 L N 1.233 122.406 121.223 -0.084 0.000 2.766 104 L HA 0.219 4.559 4.340 -0.001 0.000 0.242 104 L C 0.424 177.276 176.870 -0.031 0.000 1.136 104 L CA -0.547 54.260 54.840 -0.056 0.000 0.933 104 L CB 0.809 42.830 42.059 -0.064 0.000 1.241 104 L HN -0.032 nan 8.230 nan 0.000 0.522 105 V N 0.000 119.896 119.914 -0.030 0.000 2.409 105 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 105 V CA 0.000 62.307 62.300 0.011 0.000 1.235 105 V CB 0.000 31.867 31.823 0.073 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556